3M1Q
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3M2Z
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3M4H
| Human Aldose Reductase mutant T113V complexed with IDD388 | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-03-11 | Release date: | 2010-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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3M3D
| Crystal structure of Acetylcholinesterase in complex with Xenon | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Behnen, J, Brumshtein, B, Toker, L, Silman, I, Sussman, J.L, Klebe, G, Heine, A. | Deposit date: | 2010-03-09 | Release date: | 2011-03-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Old acquantance rediscover; use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data To be Published
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3M5S
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3RLW
| Human Thrombin in complex with MI328 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMO
| Human Thrombin in complex with MI004 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3N4A
| Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-21 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3P17
| Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2010-09-30 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin. J.Mol.Biol., 418, 2012
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3M04
| Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ZINC ION, ... | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | Deposit date: | 2010-03-02 | Release date: | 2011-05-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II To be Published
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3M2Y
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3MB9
| Human Aldose Reductase mutant T113A complexed with Zopolrestat | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-03-25 | Release date: | 2011-03-09 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase Biochim.Biophys.Acta, 1810, 2011
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3MC5
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3NN7
| Crystal structure of Thermolysin in complex with 2-bromoacetate | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-06-23 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N21
| Crystal structure of Thermolysin in complex with S-1,2-Propandiol | Descriptor: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-17 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3RMM
| Human Thrombin in complex with MI332 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3M5T
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3RM2
| Human Thrombin in complex with MI003 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3MS3
| Crystal structure of Thermolysin in complex with Aniline | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MSA
| Crystal structure of Thermolysin in complex with 3-Bromophenol | Descriptor: | 3-bromophenol, CALCIUM ION, GLYCEROL, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3RML
| Human Thrombin in complex with MI331 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3N9W
| Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-31 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3RM0
| Human Thrombin in complex with MI354 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RLY
| Human Thrombin in complex with MI329 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMN
| Human Thrombin in complex with MI341 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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